(1-ethylsulfonylpiperidin-4-yl)-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone

C16H23N3O3S3 — CID 100578043

IUPAC(1-ethylsulfonylpiperidin-4-yl)-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone
SMILESCCS(=O)(=O)N1CCC(C(=O)N2CCS/C2=C/c2csc(C)n2)CC1
InChIInChI=1S/C16H23N3O3S3/c1-3-25(21,22)18-6-4-13(5-7-18)16(20)19-8-9-23-15(19)10-14-11-24-12(2)17-14/h10-11,13H,3-9H2,1-2H3/b15-10+
InChIKeyHJJYKIVSQUORBY-XNTDXEJSSA-N
MW401.58 g/mol
LogP2.39
Rot. Bonds4

About (1-ethylsulfonylpiperidin-4-yl)-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone

(1-ethylsulfonylpiperidin-4-yl)-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone (PubChem CID 100578043) has the molecular formula C16H23N3O3S3 and a molecular weight of 401.58 g/mol. Its IUPAC name is (1-ethylsulfonylpiperidin-4-yl)-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone.

Molecular Properties

Compound Name(1-ethylsulfonylpiperidin-4-yl)-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone
PubChem CID100578043
Molecular FormulaC16H23N3O3S3
Molecular Weight401.58 g/mol
Exact Mass401.09
IUPAC Name(1-ethylsulfonylpiperidin-4-yl)-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone
SMILESCCS(=O)(=O)N1CCC(C(=O)N2CCS/C2=C/c2csc(C)n2)CC1
InChIInChI=1S/C16H23N3O3S3/c1-3-25(21,22)18-6-4-13(5-7-18)16(20)19-8-9-23-15(19)10-14-11-24-12(2)17-14/h10-11,13H,3-9H2,1-2H3/b15-10+
InChIKeyHJJYKIVSQUORBY-XNTDXEJSSA-N
XLogP2.39
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-ethylsulfonylpiperidin-4-yl)-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone?
The IUPAC name of (1-ethylsulfonylpiperidin-4-yl)-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone (CID 100578043) is (1-ethylsulfonylpiperidin-4-yl)-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone.
What is the SMILES notation for (1-ethylsulfonylpiperidin-4-yl)-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone?
The canonical SMILES for (1-ethylsulfonylpiperidin-4-yl)-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone is CCS(=O)(=O)N1CCC(C(=O)N2CCS/C2=C/c2csc(C)n2)CC1.
What is the InChIKey of (1-ethylsulfonylpiperidin-4-yl)-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone?
The InChIKey is HJJYKIVSQUORBY-XNTDXEJSSA-N. The full InChI is InChI=1S/C16H23N3O3S3/c1-3-25(21,22)18-6-4-13(5-7-18)16(20)19-8-9-23-15(19)10-14-11-24-12(2)17-14/h10-11,13H,3-9H2,1-2H3/b15-10+.
What are the key properties of (1-ethylsulfonylpiperidin-4-yl)-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone?
(1-ethylsulfonylpiperidin-4-yl)-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone has a molecular weight of 401.58 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylsulfonylpiperidin-4-yl)-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone is sourced from PubChem (CID 100578043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).